The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2. / Pagola, Gabriel I.; Larsen, Martin A. B.; Ferraro, Marta B.; Sauer, Stephan P. A.

In: Journal of Computational Chemistry, Vol. 39, No. 31, 2018, p. 2589-2600.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Pagola, GI, Larsen, MAB, Ferraro, MB & Sauer, SPA 2018, 'The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2', Journal of Computational Chemistry, vol. 39, no. 31, pp. 2589-2600. https://doi.org/10.1002/jcc.25648

APA

Pagola, G. I., Larsen, M. A. B., Ferraro, M. B., & Sauer, S. P. A. (2018). The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2. Journal of Computational Chemistry, 39(31), 2589-2600. https://doi.org/10.1002/jcc.25648

Vancouver

Pagola GI, Larsen MAB, Ferraro MB, Sauer SPA. The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2. Journal of Computational Chemistry. 2018;39(31):2589-2600. https://doi.org/10.1002/jcc.25648

Author

Pagola, Gabriel I. ; Larsen, Martin A. B. ; Ferraro, Marta B. ; Sauer, Stephan P. A. / The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2. In: Journal of Computational Chemistry. 2018 ; Vol. 39, No. 31. pp. 2589-2600.

Bibtex

@article{086c9aebbffe4f01b746455fd6155922,
title = "The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2",
abstract = "Relativistic and non-relativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), in order to investigate the consequences of relativistic effects on their structures as well as their nuclear magnetic resonance (NMR) spin-spin coupling constants and spin-spin coupling constant polarizabilites. The study has been performed using both one-component non-relativistic and four-component relativistic calculations at the density functional theory (DFT) level with the B3LYP exchange-correlation functional. The calculation of nuclear spin-spin coupling constant polarizabilities has been performed by evaluating the components of the third order tensor, nuclear spin-spin coupling polarizability, using quadratic response theory. From this the pseudoscalar associated with this tensor has also been calculated. The results show that relativistic corrections become very important for H2Se2 and H2Te2 and hint that a new chiral discrimination technique via NMR spectroscopy might be possible for molecules containing elements like Se or Te. ",
keywords = "Faculty of Science, NMR, Relativistic Effects, density functional theory (DFT), Spin-spin coupling constant, chirality",
author = "Pagola, {Gabriel I.} and Larsen, {Martin A. B.} and Ferraro, {Marta B.} and Sauer, {Stephan P. A.}",
year = "2018",
doi = "10.1002/jcc.25648",
language = "English",
volume = "39",
pages = "2589--2600",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "31",

}

RIS

TY - JOUR

T1 - The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2

AU - Pagola, Gabriel I.

AU - Larsen, Martin A. B.

AU - Ferraro, Marta B.

AU - Sauer, Stephan P. A.

PY - 2018

Y1 - 2018

N2 - Relativistic and non-relativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), in order to investigate the consequences of relativistic effects on their structures as well as their nuclear magnetic resonance (NMR) spin-spin coupling constants and spin-spin coupling constant polarizabilites. The study has been performed using both one-component non-relativistic and four-component relativistic calculations at the density functional theory (DFT) level with the B3LYP exchange-correlation functional. The calculation of nuclear spin-spin coupling constant polarizabilities has been performed by evaluating the components of the third order tensor, nuclear spin-spin coupling polarizability, using quadratic response theory. From this the pseudoscalar associated with this tensor has also been calculated. The results show that relativistic corrections become very important for H2Se2 and H2Te2 and hint that a new chiral discrimination technique via NMR spectroscopy might be possible for molecules containing elements like Se or Te.

AB - Relativistic and non-relativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), in order to investigate the consequences of relativistic effects on their structures as well as their nuclear magnetic resonance (NMR) spin-spin coupling constants and spin-spin coupling constant polarizabilites. The study has been performed using both one-component non-relativistic and four-component relativistic calculations at the density functional theory (DFT) level with the B3LYP exchange-correlation functional. The calculation of nuclear spin-spin coupling constant polarizabilities has been performed by evaluating the components of the third order tensor, nuclear spin-spin coupling polarizability, using quadratic response theory. From this the pseudoscalar associated with this tensor has also been calculated. The results show that relativistic corrections become very important for H2Se2 and H2Te2 and hint that a new chiral discrimination technique via NMR spectroscopy might be possible for molecules containing elements like Se or Te.

KW - Faculty of Science

KW - NMR

KW - Relativistic Effects

KW - density functional theory (DFT)

KW - Spin-spin coupling constant

KW - chirality

U2 - 10.1002/jcc.25648

DO - 10.1002/jcc.25648

M3 - Journal article

C2 - 30485474

VL - 39

SP - 2589

EP - 2600

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 31

ER -

ID: 202747827